Index A | B | C | D | E | F | G | I | K | L | M | P | R | S | T | U | V | X A approximate_hessian() (in module descent.utils.loss) AttributeConfig (class in descent.train) B box_vectors (descent.targets.energy.Entry attribute) C clamp() (descent.train.Trainable method) clear() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) combine_closures() (in module descent.utils.loss) compute_dimer_energy() (in module descent.targets.dimers) coords (descent.targets.energy.Entry attribute) copy() (descent.optim.LevenbergMarquardtConfig method) (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) (descent.targets.thermo.SimulationConfig method) (descent.train.AttributeConfig method) (descent.train.ParameterConfig method) count() (descent.targets.thermo.SimulationKey method) counts (descent.targets.thermo.SimulationKey attribute) create_dataset() (in module descent.targets.dimers) (in module descent.targets.energy) (in module descent.targets.thermo) create_dataset_from_generator() (in module descent.targets.dimers) (in module descent.targets.energy) create_from_des() (in module descent.targets.dimers) create_from_evaluator() (in module descent.targets.thermo) D DataEntry (class in descent.targets.thermo) default_closure() (in module descent.targets.dimers) (in module descent.targets.thermo) default_config() (in module descent.targets.thermo) descent.optim module descent.targets module descent.targets.dimers module descent.targets.energy module descent.targets.thermo module descent.train module descent.utils.dataset module descent.utils.loss module descent.utils.molecule module descent.utils.reporting module Dimer (class in descent.targets.dimers) E energy (descent.targets.energy.Entry attribute) Entry (class in descent.targets.energy) extract_smiles() (in module descent.targets.dimers) (in module descent.targets.energy) (in module descent.targets.thermo) F figure_to_img() (in module descent.utils.reporting) forces (descent.targets.energy.Entry attribute) fromkeys() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) G get() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) I id (descent.targets.energy.Entry attribute) index() (descent.targets.thermo.SimulationKey method) items() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) iter_dataset() (in module descent.utils.dataset) K keys() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) L levenberg_marquardt() (in module descent.optim) LevenbergMarquardtConfig (class in descent.optim) M map_smiles() (in module descent.utils.molecule) model_config (descent.optim.LevenbergMarquardtConfig attribute) (descent.targets.thermo.SimulationConfig attribute) (descent.train.AttributeConfig attribute) (descent.train.ParameterConfig attribute) model_construct() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_copy() (descent.optim.LevenbergMarquardtConfig method) (descent.targets.thermo.SimulationConfig method) (descent.train.AttributeConfig method) (descent.train.ParameterConfig method) model_dump() (descent.optim.LevenbergMarquardtConfig method) (descent.targets.thermo.SimulationConfig method) (descent.train.AttributeConfig method) (descent.train.ParameterConfig method) model_dump_json() (descent.optim.LevenbergMarquardtConfig method) (descent.targets.thermo.SimulationConfig method) (descent.train.AttributeConfig method) (descent.train.ParameterConfig method) model_extra (descent.optim.LevenbergMarquardtConfig property) (descent.targets.thermo.SimulationConfig property) (descent.train.AttributeConfig property) (descent.train.ParameterConfig property) model_fields_set (descent.optim.LevenbergMarquardtConfig property) (descent.targets.thermo.SimulationConfig property) (descent.train.AttributeConfig property) (descent.train.ParameterConfig property) model_json_schema() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_parametrized_name() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_post_init() (descent.optim.LevenbergMarquardtConfig method) (descent.targets.thermo.SimulationConfig method) (descent.train.AttributeConfig method) (descent.train.ParameterConfig method) model_rebuild() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_validate() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_validate_json() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) model_validate_strings() (descent.optim.LevenbergMarquardtConfig class method) (descent.targets.thermo.SimulationConfig class method) (descent.train.AttributeConfig class method) (descent.train.ParameterConfig class method) module descent.optim descent.targets descent.targets.dimers descent.targets.energy descent.targets.thermo descent.train descent.utils.dataset descent.utils.loss descent.utils.molecule descent.utils.reporting mol_to_smiles() (in module descent.utils.molecule) mols_to_img() (in module descent.utils.reporting) P ParameterConfig (class in descent.train) pop() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) popitem() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) predict() (in module descent.targets.dimers) (in module descent.targets.energy) (in module descent.targets.thermo) pressure (descent.targets.thermo.DataEntry attribute) (descent.targets.thermo.SimulationKey attribute) print_force_field_summary() (in module descent.utils.reporting) print_potential_summary() (in module descent.utils.reporting) R regularization_weights (descent.train.Trainable property) regularized_idxs (descent.train.Trainable property) report() (in module descent.targets.dimers) S select_config() (in module descent.targets.thermo) setdefault() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) SimulationConfig (class in descent.targets.thermo) SimulationKey (class in descent.targets.thermo) smiles (descent.targets.energy.Entry attribute) (descent.targets.thermo.SimulationKey attribute) smiles_a (descent.targets.thermo.DataEntry attribute) smiles_b (descent.targets.thermo.DataEntry attribute) source (descent.targets.thermo.DataEntry attribute) std (descent.targets.thermo.DataEntry attribute) T temperature (descent.targets.thermo.DataEntry attribute) (descent.targets.thermo.SimulationKey attribute) to_closure() (in module descent.utils.loss) to_force_field() (descent.train.Trainable method) to_values() (descent.train.Trainable method) Trainable (class in descent.train) type (descent.targets.thermo.DataEntry attribute) U units (descent.targets.thermo.DataEntry attribute) unmap_smiles() (in module descent.utils.molecule) update() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) V value (descent.targets.thermo.DataEntry attribute) values() (descent.targets.dimers.Dimer method) (descent.targets.energy.Entry method) (descent.targets.thermo.DataEntry method) X x_a (descent.targets.thermo.DataEntry attribute) x_b (descent.targets.thermo.DataEntry attribute)